# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f78e8f84-5844-4417-924a-959aafaf0332/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for LiNbGeO5 / Pnma (62) / materials id 6456](https://mdr.nims.go.jp/datasets/b54ea945-a67e-4beb-9142-75b78b579c0b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.782981630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.742552970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.531966840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: O  # 5    coordinates: [  0.124951530000000,  0.959398440000000,  0.269808870000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.887923700000000,  0.250000000000000,  0.336181100000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.112076300000000,  0.750000000000000,  0.663818900000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.612076300000000,  0.750000000000000,  0.836181100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.387923700000000,  0.250000000000000,  0.163818900000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.375048470000000,  0.040601560000000,  0.769808870000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.624951530000000,  0.540601560000000,  0.230191130000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.556384790000000,  0.250000000000000,  0.502421520000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.683110380000000,  0.250000000000000,  0.998250950000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.316889620000000,  0.750000000000000,  0.001749050000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.816889620000000,  0.750000000000000,  0.498250950000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.183110380000000,  0.250000000000000,  0.501749050000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.943615210000000,  0.750000000000000,  0.002421520000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.443615210000000,  0.750000000000000,  0.497578480000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.624951530000000,  0.959398440000000,  0.230191130000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.056384790000000,  0.250000000000000,  0.997578480000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.124951530000000,  0.540601560000000,  0.269808870000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.875048470000000,  0.040601560000000,  0.730191130000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.375048470000000,  0.459398440000000,  0.769808870000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.875048470000000,  0.459398440000000,  0.730191130000000 ]    mass: 15.999400  - symbol: Ge # 25    coordinates: [  0.131219330000000,  0.750000000000000,  0.133893890000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.631219330000000,  0.750000000000000,  0.366106110000000 ]    mass: 72.640000  - symbol: Ge # 27    coordinates: [  0.368780670000000,  0.250000000000000,  0.633893890000000 ]    mass: 72.640000  - symbol: Ge # 28    coordinates: [  0.868780670000000,  0.250000000000000,  0.866106110000000 ]    mass: 72.640000  - symbol: Nb # 29    coordinates: [  0.161272430000000,  0.250000000000000,  0.227501050000000 ]    mass: 92.906380  - symbol: Nb # 30    coordinates: [  0.661272430000000,  0.250000000000000,  0.272498950000000 ]    mass: 92.906380  - symbol: Nb # 31    coordinates: [  0.338727570000000,  0.750000000000000,  0.727501050000000 ]    mass: 92.906380  - symbol: Nb # 32    coordinates: [  0.838727570000000,  0.750000000000000,  0.772498950000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.128485463224715,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.148311775146499,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132767445906599 ] # c*unit_cell:  lattice:  - [     7.782981630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.742552970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.531966840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.124951530000000,  0.959398440000000,  0.269808870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.887923700000000,  0.250000000000000,  0.336181100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.112076300000000,  0.750000000000000,  0.663818900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.612076300000000,  0.750000000000000,  0.836181100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.387923700000000,  0.250000000000000,  0.163818900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.375048470000000,  0.040601560000000,  0.769808870000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.624951530000000,  0.540601560000000,  0.230191130000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.556384790000000,  0.250000000000000,  0.502421520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.683110380000000,  0.250000000000000,  0.998250950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.316889620000000,  0.750000000000000,  0.001749050000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.816889620000000,  0.750000000000000,  0.498250950000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.183110380000000,  0.250000000000000,  0.501749050000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.943615210000000,  0.750000000000000,  0.002421520000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.443615210000000,  0.750000000000000,  0.497578480000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.624951530000000,  0.959398440000000,  0.230191130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.056384790000000,  0.250000000000000,  0.997578480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.124951530000000,  0.540601560000000,  0.269808870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.875048470000000,  0.040601560000000,  0.730191130000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.375048470000000,  0.459398440000000,  0.769808870000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.875048470000000,  0.459398440000000,  0.730191130000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.131219330000000,  0.750000000000000,  0.133893890000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.631219330000000,  0.750000000000000,  0.366106110000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.368780670000000,  0.250000000000000,  0.633893890000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.868780670000000,  0.250000000000000,  0.866106110000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.161272430000000,  0.250000000000000,  0.227501050000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.661272430000000,  0.250000000000000,  0.272498950000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nb # 31    coordinates: [  0.338727570000000,  0.750000000000000,  0.727501050000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.838727570000000,  0.750000000000000,  0.772498950000000 ]    mass: 92.906380    reduced_to: 32supercell:  lattice:  - [     7.782981630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.485105940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.063933680000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.124951530000000,  0.479699220000000,  0.134904435000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.124951530000000,  0.979699220000000,  0.134904435000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.124951530000000,  0.479699220000000,  0.634904435000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.124951530000000,  0.979699220000000,  0.634904435000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.887923700000000,  0.125000000000000,  0.168090550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.887923700000000,  0.625000000000000,  0.168090550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.887923700000000,  0.125000000000000,  0.668090550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.887923700000000,  0.625000000000000,  0.668090550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.112076300000000,  0.375000000000000,  0.331909450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.112076300000000,  0.875000000000000,  0.331909450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.112076300000000,  0.375000000000000,  0.831909450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.112076300000000,  0.875000000000000,  0.831909450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.612076300000000,  0.375000000000000,  0.418090550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.612076300000000,  0.875000000000000,  0.418090550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.612076300000000,  0.375000000000000,  0.918090550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.612076300000000,  0.875000000000000,  0.918090550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.387923700000000,  0.125000000000000,  0.081909450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.387923700000000,  0.625000000000000,  0.081909450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.387923700000000,  0.125000000000000,  0.581909450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.387923700000000,  0.625000000000000,  0.581909450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.375048470000000,  0.020300780000000,  0.384904435000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.375048470000000,  0.520300780000000,  0.384904435000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.375048470000000,  0.020300780000000,  0.884904435000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.375048470000000,  0.520300780000000,  0.884904435000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.624951530000000,  0.270300780000000,  0.115095565000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.624951530000000,  0.770300780000000,  0.115095565000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.624951530000000,  0.270300780000000,  0.615095565000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.624951530000000,  0.770300780000000,  0.615095565000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.556384790000000,  0.125000000000000,  0.251210760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.556384790000000,  0.625000000000000,  0.251210760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.556384790000000,  0.125000000000000,  0.751210760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.556384790000000,  0.625000000000000,  0.751210760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.683110380000000,  0.125000000000000,  0.499125475000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.683110380000000,  0.625000000000000,  0.499125475000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.683110380000000,  0.125000000000000,  0.999125475000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.683110380000000,  0.625000000000000,  0.999125475000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.316889620000000,  0.375000000000000,  0.000874525000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.316889620000000,  0.875000000000000,  0.000874525000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.316889620000000,  0.375000000000000,  0.500874525000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.316889620000000,  0.875000000000000,  0.500874525000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.816889620000000,  0.375000000000000,  0.249125475000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.816889620000000,  0.875000000000000,  0.249125475000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.816889620000000,  0.375000000000000,  0.749125475000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.816889620000000,  0.875000000000000,  0.749125475000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.183110380000000,  0.125000000000000,  0.250874525000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.183110380000000,  0.625000000000000,  0.250874525000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.183110380000000,  0.125000000000000,  0.750874525000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.183110380000000,  0.625000000000000,  0.750874525000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.943615210000000,  0.375000000000000,  0.001210760000000 ]    mass: 15.999400    reduced_to: 65  - 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